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MAYBRIDGE-ZINC02145471

 MMsINC code: MMs02158468
Type: Neutral
Formula: C19H19NO7
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)=O)COC(OCc1ccccc1)=O
InChI:   InChI=1/C19H19NO7/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=38.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.361 g/mol  logS: -3.85656  SlogP: 3.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649341  Sterimol/B1: 2.56888  Sterimol/B2: 3.68686  Sterimol/B3: 3.95528
  Sterimol/B4: 9.19879  Sterimol/L: 18.1443 
 
 Surface and Volume Properties
  Accessible surface: 685.786  Positive charged surface: 400.332  Negative charged surface: 285.453  Volume: 340.25
  Hydrophobic surface: 488.312  Hydrophilic surface: 197.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02158469
MAYBRIDGE-ZINC02145471